# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jun  9 22:16:30 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: 6-morpholin-4-yl-9H-purine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C1CN(CCO1)c2ncnc3[nH]cnc23
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 ZYU  ZYU  6-morpholin-4-yl-9H-purine  ligand  26  15  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZYU
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 ZYU  CAO   C  CH2   0  -0.325  -2.2167  -1.2267   0.2621
 ZYU  CAN   C  CH2   0  -0.186  -3.4144  -0.7169  -0.5202
 ZYU  OAL   O  O2    0  -0.483  -3.8656   0.5300  -0.0424
 ZYU  CAK   C  CH2   0  -0.180  -2.8421   1.4967  -0.1073
 ZYU  CAP   C  CH2   0  -0.343  -1.6225   1.0813   0.6958
 ZYU  C6    C  CR6   0   0.532   0.1259  -0.5500   0.0624
 ZYU  N1    N  N     0  -0.496   0.4218  -1.8373  -0.1651
 ZYU  C2    C  CR16  0   0.042   1.6763  -2.2151  -0.3723
 ZYU  N3    N  N     0  -0.447   2.7631  -1.4668  -0.3865
 ZYU  C4    C  CR56  0   0.458   2.4715  -0.1871  -0.1620
 ZYU  C5    C  CR56  0  -0.011   1.2108   0.3629   0.0691
 ZYU  N7    N  N     0  -0.459   1.3194   1.7231   0.2451
 ZYU  C8    C  CR15  0   0.117   2.5897   1.9754   0.1278
 ZYU  N9    N  NR15  0  -0.646   3.3311   0.8641  -0.1174
 ZYU  N6    N  NT    0  -0.493  -1.1644  -0.2246   0.2535
 ZYU  HAO1  H  HCH2  0   0.240  -2.5074  -1.4446   1.2964
 ZYU  HAO2  H  HCH2  0   0.277  -1.8560  -2.1489  -0.1832
 ZYU  HAN1  H  HCH2  0   0.208  -3.1487  -0.6496  -1.5845
 ZYU  HAN2  H  HCH2  0   0.244  -4.2393  -1.4241  -0.4243
 ZYU  HAK1  H  HCH2  0   0.208  -2.5449   1.6774  -1.1498
 ZYU  HAK2  H  HCH2  0   0.244  -3.2428   2.4282   0.2946
 ZYU  HAP1  H  HCH2  0   0.291  -0.8402   1.8249   0.5777
 ZYU  HAP2  H  HCH2  0   0.240  -1.8793   1.0315   1.7608
 ZYU  H2    H  HCR6  0   0.249   1.8208  -3.2762  -0.5485
 ZYU  H9    H  HNR5  0   0.426   4.3318   0.8282  -0.2366
 ZYU  H8    H  HCR5  0   0.291   3.0424   2.9514   0.2090

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 ZYU  CAO  CAN   single    1.519  0.020  1.519
 ZYU  CAO  N6    single    1.453  0.020  1.453
 ZYU  CAN  OAL   single    1.410  0.020  1.410
 ZYU  OAL  CAK   single    1.409  0.020  1.409
 ZYU  CAK  CAP   single    1.518  0.020  1.518
 ZYU  CAP  N6    single    1.453  0.020  1.453
 ZYU  C6   N1    aromatic  1.340  0.020  1.340
 ZYU  C6   C5    aromatic  1.418  0.020  1.418
 ZYU  C6   N6    single    1.344  0.020  1.344
 ZYU  N1   C2    aromatic  1.326  0.020  1.326
 ZYU  C2   N3    aromatic  1.320  0.020  1.320
 ZYU  N3   C4    aromatic  1.332  0.020  1.332
 ZYU  C4   C5    aromatic  1.395  0.020  1.395
 ZYU  C4   N9    aromatic  1.359  0.020  1.359
 ZYU  C5   N7    aromatic  1.376  0.020  1.376
 ZYU  N7   C8    aromatic  1.300  0.020  1.300
 ZYU  C8   N9    aromatic  1.358  0.020  1.358
 ZYU  CAO  HAO1  single    0.970  0.020  1.090
 ZYU  CAO  HAO2  single    0.970  0.020  1.090
 ZYU  CAN  HAN1  single    0.970  0.020  1.090
 ZYU  CAN  HAN2  single    0.970  0.020  1.090
 ZYU  CAK  HAK1  single    0.970  0.020  1.090
 ZYU  CAK  HAK2  single    0.970  0.020  1.090
 ZYU  CAP  HAP1  single    0.970  0.020  1.090
 ZYU  CAP  HAP2  single    0.970  0.020  1.090
 ZYU  C2   H2    single    0.930  0.020  1.080
 ZYU  N9   H9    single    0.860  0.020  1.020
 ZYU  C8   H8    single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 ZYU  HAO2  CAO  HAO1  107.83  3.000
 ZYU  HAO2  CAO  N6    110.04  3.000
 ZYU  HAO1  CAO  N6    109.55  3.000
 ZYU  HAO2  CAO  CAN   109.63  3.000
 ZYU  HAO1  CAO  CAN   110.10  3.000
 ZYU  N6    CAO  CAN   109.67  3.000
 ZYU  HAN2  CAN  HAN1  107.92  3.000
 ZYU  HAN2  CAN  OAL   107.55  3.000
 ZYU  HAN1  CAN  OAL   110.58  3.000
 ZYU  HAN2  CAN  CAO   109.48  3.000
 ZYU  HAN1  CAN  CAO   109.20  3.000
 ZYU  OAL   CAN  CAO   112.01  3.000
 ZYU  CAK   OAL  CAN   111.02  3.000
 ZYU  HAK2  CAK  HAK1  107.97  3.000
 ZYU  HAK2  CAK  CAP   109.50  3.000
 ZYU  HAK1  CAK  CAP   109.24  3.000
 ZYU  HAK2  CAK  OAL   107.58  3.000
 ZYU  HAK1  CAK  OAL   110.66  3.000
 ZYU  CAP   CAK  OAL   111.80  3.000
 ZYU  HAP2  CAP  HAP1  107.79  3.000
 ZYU  HAP2  CAP  N6    109.19  3.000
 ZYU  HAP1  CAP  N6    110.81  3.000
 ZYU  HAP2  CAP  CAK   109.76  3.000
 ZYU  HAP1  CAP  CAK   109.50  3.000
 ZYU  N6    CAP  CAK   109.77  3.000
 ZYU  N6    C6   C5    125.30  3.000
 ZYU  N6    C6   N1    117.94  3.000
 ZYU  C5    C6   N1    116.76  3.000
 ZYU  C2    N1   C6    120.59  3.000
 ZYU  H2    C2   N3    116.29  3.000
 ZYU  H2    C2   N1    115.46  3.000
 ZYU  N3    C2   N1    128.25  3.000
 ZYU  C4    N3   C2    111.27  3.000
 ZYU  N9    C4   C5    105.15  3.000
 ZYU  N9    C4   N3    127.63  3.000
 ZYU  C5    C4   N3    127.22  3.000
 ZYU  N7    C5   C4    109.86  3.000
 ZYU  N7    C5   C6    134.23  3.000
 ZYU  C4    C5   C6    115.91  3.000
 ZYU  C8    N7   C5    104.91  3.000
 ZYU  H8    C8   N9    121.65  3.000
 ZYU  H8    C8   N7    125.35  3.000
 ZYU  N9    C8   N7    113.00  3.000
 ZYU  H9    N9   C8    126.31  3.000
 ZYU  H9    N9   C4    126.61  3.000
 ZYU  C8    N9   C4    107.08  3.000
 ZYU  C6    N6   CAP   124.30  3.000
 ZYU  C6    N6   CAO   121.93  3.000
 ZYU  CAP   N6   CAO   112.94  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 ZYU  CONST_01  N3    C2   N1   C6     0.00   0.0  0
 ZYU  CONST_02  N3    C4   C5   C6     0.00   0.0  0
 ZYU  CONST_03  N9    C4   C5   C6   180.00   0.0  0
 ZYU  CONST_04  C8    N7   C5   C6   180.00   0.0  0
 ZYU  CONST_05  C4    C5   C6   N1     0.00   0.0  0
 ZYU  CONST_06  N7    C5   C6   N1   180.00   0.0  0
 ZYU  CONST_07  C4    N3   C2   N1     0.00   0.0  0
 ZYU  CONST_08  C5    C6   N1   C2     0.00   0.0  0
 ZYU  CONST_09  C5    C4   N3   C2     0.00   0.0  0
 ZYU  CONST_10  N9    C4   N3   C2   180.00   0.0  0
 ZYU  CONST_11  N7    C5   C4   N3   180.00   0.0  0
 ZYU  CONST_12  C8    N9   C4   N3   180.00   0.0  0
 ZYU  CONST_13  C8    N7   C5   C4     0.00   0.0  0
 ZYU  CONST_14  N7    C8   N9   C4     0.00   0.0  0
 ZYU  CONST_15  C8    N9   C4   C5     0.00   0.0  0
 ZYU  CONST_16  N9    C8   N7   C5     0.00   0.0  0
 ZYU  CONST_17  N9    C4   C5   N7     0.00   0.0  0
 ZYU  CONST_18  N6    C6   N1   C2   180.00   0.0  0
 ZYU  CONST_19  N6    C6   C5   C4   180.00   0.0  0
 ZYU  CONST_20  N6    C6   C5   N7     0.00   0.0  0
 ZYU  CONST_21  H2    C2   N1   C6   180.00   0.0  0
 ZYU  CONST_22  H9    N9   C4   N3     0.00   0.0  0
 ZYU  CONST_23  H8    C8   N9   C4   180.00   0.0  0
 ZYU  Var_01    CAK   CAP  N6   CAO  -52.99  30.0  1
 ZYU  Var_02    N1    C6   N6   CAO    2.04  30.0  2
 ZYU  Var_03    CAP   N6   CAO  CAN   52.77  30.0  1
 ZYU  Var_04    CAP   CAK  OAL  CAN  -58.48  30.0  1
 ZYU  Var_05    N6    CAO  CAN  OAL  -54.87  30.0  1
 ZYU  Var_06    N6    CAP  CAK  OAL   55.17  30.0  1
 ZYU  Var_07    HAN1  CAN  OAL  CAK  -63.63  30.0  1

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 ZYU  plan-1  C6  0.020
 ZYU  plan-1  N1  0.020
 ZYU  plan-1  C2  0.020
 ZYU  plan-1  N3  0.020
 ZYU  plan-1  C4  0.020
 ZYU  plan-1  C5  0.020
 ZYU  plan-1  N7  0.020
 ZYU  plan-1  C8  0.020
 ZYU  plan-1  N9  0.020
 ZYU  plan-1  N6  0.020
 ZYU  plan-1  H2  0.020
 ZYU  plan-1  H9  0.020
 ZYU  plan-1  H8  0.020

